REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1c4t_1_B DATA FIRST_RESID 175 DATA SEQUENCE EKRXXXXXXR KRVAERLLEA KNSTAMLTTF NEVNMKPIMD LRKQYGEAFE DATA SEQUENCE KRHGIRLGFM SFYVKAVVEA LKRYPEVNAS IXXXXVVYHN YFDVSMAVST DATA SEQUENCE PRGLVTPVLR DVDTLGMADI EKKIKELAVK GRDGKLTVXD LTGGNFTITN DATA SEQUENCE GGVFGSLMST PIINPPQSAI LGMHAIKDRP MAVNGQVEIL PMMYLALSYD DATA SEQUENCE HRLIDGRESV GFLVTIKELL EDPTRLLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 E HA 0.000 nan 4.350 nan 0.000 0.291 175 E C 0.000 176.598 176.600 -0.004 0.000 1.382 175 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 175 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 176 K N 1.253 121.650 120.400 -0.004 0.000 2.830 176 K HA 0.307 4.627 4.320 -0.000 0.000 0.248 176 K C 0.777 177.375 176.600 -0.004 0.000 2.020 176 K CA 0.709 56.994 56.287 -0.004 0.000 1.136 176 K CB 0.463 nan 32.500 nan 0.000 2.323 176 K HN 0.196 nan 8.250 nan 0.000 0.385 185 K N 1.978 122.375 120.400 -0.004 0.000 1.984 185 K HA -0.039 4.281 4.320 -0.000 0.000 0.209 185 K C 2.448 179.046 176.600 -0.004 0.000 1.046 185 K CA 2.474 58.759 56.287 -0.004 0.000 0.934 185 K CB -0.056 32.442 32.500 -0.003 0.000 0.717 185 K HN 0.406 nan 8.250 nan 0.000 0.438 186 R N 0.897 121.395 120.500 -0.003 0.000 2.090 186 R HA 0.023 4.363 4.340 -0.000 0.000 0.228 186 R C 2.580 178.878 176.300 -0.003 0.000 1.110 186 R CA 1.546 57.644 56.100 -0.002 0.000 0.973 186 R CB -1.850 nan 30.300 nan 0.000 0.869 186 R HN 0.257 nan 8.270 nan 0.000 0.440 187 V N 0.171 120.082 119.914 -0.004 0.000 2.343 187 V HA 0.093 4.213 4.120 -0.000 0.000 0.247 187 V C 2.775 178.865 176.094 -0.008 0.000 1.051 187 V CA 2.908 65.205 62.300 -0.006 0.000 1.036 187 V CB -1.242 30.578 31.823 -0.006 0.000 0.654 187 V HN 0.660 nan 8.190 nan 0.000 0.451 188 A N 0.118 122.933 122.820 -0.008 0.000 1.908 188 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 188 A C 2.304 179.883 177.584 -0.009 0.000 1.181 188 A CA 2.890 54.921 52.037 -0.009 0.000 0.627 188 A CB -0.893 18.102 19.000 -0.009 0.000 0.818 188 A HN 0.996 nan 8.150 nan 0.000 0.445 189 E N -0.803 119.393 120.200 -0.007 0.000 2.072 189 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 189 E C 2.336 178.931 176.600 -0.008 0.000 0.985 189 E CA 2.582 58.978 56.400 -0.007 0.000 0.801 189 E CB -1.256 28.441 29.700 -0.005 0.000 0.750 189 E HN 0.869 nan 8.360 nan 0.000 0.452 190 R N 0.619 121.114 120.500 -0.007 0.000 2.080 190 R HA 0.067 4.407 4.340 -0.000 0.000 0.236 190 R C 2.696 178.989 176.300 -0.012 0.000 1.137 190 R CA 1.650 57.745 56.100 -0.008 0.000 0.943 190 R CB -1.479 28.817 30.300 -0.007 0.000 0.846 190 R HN 0.531 nan 8.270 nan 0.000 0.431 191 L N 0.535 121.750 121.223 -0.013 0.000 2.012 191 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 191 L C 3.356 180.215 176.870 -0.018 0.000 1.073 191 L CA 1.742 56.572 54.840 -0.017 0.000 0.748 191 L CB -1.098 40.951 42.059 -0.016 0.000 0.891 191 L HN 0.515 nan 8.230 nan 0.000 0.431 192 L N -0.013 121.201 121.223 -0.015 0.000 1.976 192 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 192 L C 2.909 179.769 176.870 -0.016 0.000 1.071 192 L CA 2.859 57.690 54.840 -0.015 0.000 0.746 192 L CB -2.048 40.004 42.059 -0.012 0.000 0.890 192 L HN 0.414 nan 8.230 nan 0.000 0.432 193 E N -0.312 119.880 120.200 -0.014 0.000 2.160 193 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 193 E C 2.497 179.087 176.600 -0.017 0.000 0.991 193 E CA 2.437 58.830 56.400 -0.013 0.000 0.810 193 E CB -1.093 28.601 29.700 -0.010 0.000 0.742 193 E HN 1.277 nan 8.360 nan 0.000 0.466 194 A N 0.559 123.368 122.820 -0.019 0.000 1.883 194 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 194 A C 2.291 179.857 177.584 -0.030 0.000 1.186 194 A CA 2.031 54.053 52.037 -0.024 0.000 0.624 194 A CB -0.262 18.723 19.000 -0.026 0.000 0.822 194 A HN 0.401 nan 8.150 nan 0.000 0.444 195 K N -1.038 119.344 120.400 -0.029 0.000 2.305 195 K HA -0.002 4.318 4.320 -0.000 0.000 0.199 195 K C 1.647 178.229 176.600 -0.030 0.000 1.047 195 K CA 0.701 56.968 56.287 -0.034 0.000 0.976 195 K CB -0.056 32.425 32.500 -0.031 0.000 0.765 195 K HN 0.464 nan 8.250 nan 0.000 0.474 196 N N -0.375 118.311 118.700 -0.024 0.000 2.405 196 N HA -0.045 4.695 4.740 -0.000 0.000 0.175 196 N C 1.176 176.674 175.510 -0.020 0.000 1.051 196 N CA 0.519 53.556 53.050 -0.021 0.000 0.899 196 N CB 0.488 38.965 38.487 -0.016 0.000 1.000 196 N HN -0.017 nan 8.380 nan 0.000 0.451 197 S N -0.210 115.477 115.700 -0.021 0.000 2.556 197 S HA 0.058 4.528 4.470 -0.000 0.000 0.216 197 S C 0.282 174.869 174.600 -0.023 0.000 0.970 197 S CA -0.094 58.094 58.200 -0.019 0.000 0.912 197 S CB -0.002 63.189 63.200 -0.015 0.000 0.790 197 S HN 0.473 nan 8.310 nan 0.000 0.504 198 T N -0.997 113.540 114.554 -0.029 0.000 2.900 198 T HA 0.737 5.087 4.350 -0.000 0.000 0.295 198 T C -0.539 174.136 174.700 -0.042 0.000 1.044 198 T CA -0.618 61.462 62.100 -0.034 0.000 0.995 198 T CB 1.715 70.561 68.868 -0.038 0.000 1.072 198 T HN 0.069 nan 8.240 nan 0.000 0.473 199 A N 4.052 126.849 122.820 -0.038 0.000 3.004 199 A HA 0.508 4.828 4.320 -0.000 0.000 0.286 199 A C 0.339 177.873 177.584 -0.084 0.000 1.632 199 A CA -0.637 51.379 52.037 -0.035 0.000 1.339 199 A CB -0.941 18.058 19.000 -0.001 0.000 1.136 199 A HN 0.939 nan 8.150 nan 0.000 0.577 200 M N 2.828 122.356 119.600 -0.120 0.000 2.162 200 M HA 0.529 5.009 4.480 -0.000 0.000 0.356 200 M C -1.287 174.843 176.300 -0.282 0.000 1.303 200 M CA 0.244 55.421 55.300 -0.204 0.000 1.116 200 M CB 0.211 32.724 32.600 -0.145 0.000 1.632 200 M HN 0.533 nan 8.290 nan 0.000 0.469 201 L N 3.124 124.035 121.223 -0.520 0.000 2.327 201 L HA 0.690 5.030 4.340 -0.000 0.000 0.258 201 L C -0.630 175.917 176.870 -0.538 0.000 1.024 201 L CA -0.918 53.604 54.840 -0.530 0.000 0.825 201 L CB 2.804 44.464 42.059 -0.665 0.000 1.386 201 L HN 0.551 nan 8.230 nan 0.000 0.417 202 T N -0.184 114.159 114.554 -0.351 0.000 2.848 202 T HA 0.422 4.772 4.350 -0.000 0.000 0.285 202 T C -0.683 173.754 174.700 -0.439 0.000 0.995 202 T CA -0.391 61.474 62.100 -0.391 0.000 0.970 202 T CB 1.921 70.482 68.868 -0.511 0.000 0.976 202 T HN 0.570 nan 8.240 nan 0.000 0.441 203 T N 2.935 117.279 114.554 -0.349 0.000 2.807 203 T HA 0.754 5.104 4.350 -0.000 0.000 0.279 203 T C -1.144 173.320 174.700 -0.393 0.000 0.993 203 T CA -0.531 61.417 62.100 -0.252 0.000 0.970 203 T CB 0.151 69.002 68.868 -0.028 0.000 0.950 203 T HN 0.327 nan 8.240 nan 0.000 0.441 204 F N 3.319 123.285 119.950 0.027 0.000 2.557 204 F HA 0.709 5.236 4.527 -0.000 0.000 0.336 204 F C 0.743 176.570 175.800 0.045 0.000 1.058 204 F CA -0.871 57.140 58.000 0.018 0.000 0.988 204 F CB 1.896 40.862 39.000 -0.057 0.000 1.275 204 F HN 0.639 nan 8.300 nan 0.000 0.488 205 N N -0.994 117.888 118.700 0.303 0.000 3.261 205 N HA 0.333 5.073 4.740 -0.000 0.000 0.248 205 N C -2.282 173.374 175.510 0.242 0.000 1.498 205 N CA -0.840 52.339 53.050 0.214 0.000 0.884 205 N CB 1.951 40.511 38.487 0.122 0.000 1.428 205 N HN 0.691 nan 8.380 nan 0.000 0.517 206 E N 0.108 120.381 120.200 0.122 0.000 2.317 206 E HA 0.622 4.972 4.350 -0.000 0.000 0.270 206 E C -1.613 174.964 176.600 -0.039 0.000 0.885 206 E CA -0.888 55.508 56.400 -0.007 0.000 0.760 206 E CB 2.584 32.205 29.700 -0.133 0.000 1.227 206 E HN 0.223 nan 8.360 nan 0.000 0.434 207 V N 1.820 121.687 119.914 -0.077 0.000 2.823 207 V HA 0.409 4.529 4.120 -0.000 0.000 0.312 207 V C -1.388 174.654 176.094 -0.086 0.000 1.072 207 V CA -0.842 61.422 62.300 -0.060 0.000 0.937 207 V CB 2.030 33.831 31.823 -0.036 0.000 1.013 207 V HN 0.814 nan 8.190 nan 0.000 0.430 208 N N 6.505 125.164 118.700 -0.067 0.000 2.469 208 N HA 0.225 4.965 4.740 -0.000 0.000 0.239 208 N C 0.571 176.041 175.510 -0.067 0.000 1.053 208 N CA -0.356 52.651 53.050 -0.071 0.000 0.937 208 N CB 0.971 39.426 38.487 -0.054 0.000 1.163 208 N HN 0.650 nan 8.380 nan 0.000 0.509 209 M N 2.030 121.580 119.600 -0.084 0.000 2.686 209 M HA -0.036 4.444 4.480 -0.000 0.000 0.246 209 M C 1.488 177.759 176.300 -0.047 0.000 1.096 209 M CA 0.466 55.716 55.300 -0.084 0.000 1.076 209 M CB -0.797 31.711 32.600 -0.152 0.000 1.504 209 M HN 0.456 nan 8.290 nan 0.000 0.524 210 K N 1.654 122.029 120.400 -0.042 0.000 2.020 210 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 210 K C -1.000 175.584 176.600 -0.026 0.000 1.050 210 K CA 1.854 58.126 56.287 -0.026 0.000 0.929 210 K CB -1.435 31.049 32.500 -0.026 0.000 0.714 210 K HN 0.113 nan 8.250 nan 0.000 0.443 211 P HA -0.142 nan 4.420 nan 0.000 0.213 211 P C 1.343 178.589 177.300 -0.089 0.000 1.170 211 P CA 1.513 64.584 63.100 -0.049 0.000 0.902 211 P CB -0.008 31.661 31.700 -0.052 0.000 0.789 212 I N -1.770 118.706 120.570 -0.158 0.000 2.163 212 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 212 I C 2.353 178.373 176.117 -0.161 0.000 1.085 212 I CA 1.714 62.817 61.300 -0.328 0.000 1.347 212 I CB -0.480 37.256 38.000 -0.440 0.000 1.044 212 I HN -0.048 nan 8.210 nan 0.000 0.408 213 M N -0.087 119.513 119.600 0.001 0.000 2.267 213 M HA -0.235 4.245 4.480 -0.000 0.000 0.263 213 M C 1.580 177.878 176.300 -0.004 0.000 1.063 213 M CA 1.537 56.870 55.300 0.056 0.000 1.090 213 M CB -0.427 32.240 32.600 0.112 0.000 1.392 213 M HN 0.211 nan 8.290 nan 0.000 0.422 214 D N 0.386 120.778 120.400 -0.012 0.000 2.091 214 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 214 D C 2.092 178.407 176.300 0.025 0.000 0.980 214 D CA 1.102 55.102 54.000 -0.001 0.000 0.831 214 D CB -0.330 40.472 40.800 0.003 0.000 0.987 214 D HN 0.293 nan 8.370 nan 0.000 0.460 215 L N 0.467 121.721 121.223 0.051 0.000 1.990 215 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 215 L C 2.650 179.618 176.870 0.163 0.000 1.072 215 L CA 1.247 56.200 54.840 0.188 0.000 0.755 215 L CB -0.464 41.695 42.059 0.166 0.000 0.889 215 L HN 0.014 nan 8.230 nan 0.000 0.432 216 R N 0.825 121.349 120.500 0.039 0.000 2.140 216 R HA -0.267 4.073 4.340 -0.000 0.000 0.250 216 R C 2.356 178.647 176.300 -0.015 0.000 1.150 216 R CA 2.440 58.526 56.100 -0.024 0.000 0.966 216 R CB -0.151 30.060 30.300 -0.149 0.000 0.869 216 R HN 0.441 nan 8.270 nan 0.000 0.445 217 K N -0.696 119.693 120.400 -0.018 0.000 2.186 217 K HA -0.145 4.174 4.320 -0.000 0.000 0.202 217 K C 2.042 178.612 176.600 -0.050 0.000 1.052 217 K CA 1.381 57.650 56.287 -0.029 0.000 0.965 217 K CB -0.046 32.437 32.500 -0.029 0.000 0.746 217 K HN 0.173 nan 8.250 nan 0.000 0.457 218 Q N -0.530 119.223 119.800 -0.079 0.000 2.137 218 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 218 Q C 0.674 176.444 176.000 -0.384 0.000 0.960 218 Q CA 1.365 57.010 55.803 -0.263 0.000 0.847 218 Q CB 0.135 28.645 28.738 -0.379 0.000 0.915 218 Q HN 0.547 nan 8.270 nan 0.000 0.448 219 Y N -1.975 118.348 120.300 0.038 0.000 2.453 219 Y HA 0.362 4.912 4.550 -0.000 0.000 0.247 219 Y C 1.780 177.740 175.900 0.100 0.000 1.124 219 Y CA -0.065 58.080 58.100 0.074 0.000 1.243 219 Y CB 0.170 38.687 38.460 0.095 0.000 1.213 219 Y HN 0.171 nan 8.280 nan 0.000 0.523 220 G N 0.783 109.683 108.800 0.165 0.000 2.586 220 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 220 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 220 G C 1.620 176.616 174.900 0.162 0.000 1.216 220 G CA 1.337 46.503 45.100 0.110 0.000 0.786 220 G HN 0.219 nan 8.290 nan 0.000 0.583 221 E N 0.806 121.068 120.200 0.104 0.000 2.097 221 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 221 E C 2.965 179.642 176.600 0.129 0.000 1.000 221 E CA 1.151 57.608 56.400 0.095 0.000 0.804 221 E CB -0.616 29.113 29.700 0.049 0.000 0.740 221 E HN 0.360 nan 8.360 nan 0.000 0.454 222 A N 0.993 123.903 122.820 0.150 0.000 1.851 222 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 222 A C 2.143 179.853 177.584 0.209 0.000 1.195 222 A CA 1.576 53.706 52.037 0.156 0.000 0.622 222 A CB -1.090 18.023 19.000 0.188 0.000 0.831 222 A HN 0.312 nan 8.150 nan 0.000 0.444 223 F N 1.016 121.055 119.950 0.148 0.000 2.115 223 F HA -0.268 4.259 4.527 -0.000 0.000 0.300 223 F C 2.225 178.124 175.800 0.165 0.000 1.092 223 F CA 2.459 60.576 58.000 0.195 0.000 1.245 223 F CB -0.397 38.656 39.000 0.089 0.000 0.995 223 F HN 0.522 nan 8.300 nan 0.000 0.481 224 E N 0.145 120.578 120.200 0.388 0.000 2.033 224 E HA -0.293 4.056 4.350 -0.000 0.000 0.199 224 E C 2.496 179.148 176.600 0.087 0.000 1.011 224 E CA 2.234 58.779 56.400 0.241 0.000 0.815 224 E CB -0.291 29.508 29.700 0.164 0.000 0.755 224 E HN 0.238 nan 8.360 nan 0.000 0.451 225 K N -0.427 120.006 120.400 0.054 0.000 1.985 225 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 225 K C 2.624 179.178 176.600 -0.078 0.000 1.047 225 K CA 2.044 58.329 56.287 -0.004 0.000 0.932 225 K CB -1.040 31.461 32.500 0.002 0.000 0.716 225 K HN 0.429 nan 8.250 nan 0.000 0.439 226 R N 0.170 120.595 120.500 -0.124 0.000 2.241 226 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 226 R C 1.922 177.862 176.300 -0.600 0.000 1.101 226 R CA 2.092 58.005 56.100 -0.312 0.000 0.995 226 R CB -1.103 29.010 30.300 -0.312 0.000 0.870 226 R HN 0.776 nan 8.270 nan 0.000 0.463 227 H N -2.789 116.092 119.070 -0.314 0.000 3.233 227 H HA 0.239 4.795 4.556 -0.000 0.000 0.263 227 H C 1.741 176.944 175.328 -0.208 0.000 1.168 227 H CA 0.273 56.089 56.048 -0.387 0.000 1.159 227 H CB 1.194 30.419 29.762 -0.895 0.000 1.593 227 H HN 0.524 nan 8.280 nan 0.000 0.580 228 G N 1.913 110.689 108.800 -0.041 0.000 2.382 228 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.259 228 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.259 228 G C 0.399 175.332 174.900 0.056 0.000 1.009 228 G CA 0.948 46.051 45.100 0.005 0.000 0.625 228 G HN 0.352 nan 8.290 nan 0.000 0.541 229 I N 1.008 121.641 120.570 0.104 0.000 2.676 229 I HA 0.798 4.968 4.170 -0.000 0.000 0.309 229 I C 0.756 177.044 176.117 0.286 0.000 0.990 229 I CA -0.499 60.900 61.300 0.165 0.000 1.168 229 I CB 1.239 39.342 38.000 0.172 0.000 1.343 229 I HN 0.633 nan 8.210 nan 0.000 0.482 230 R N 5.486 126.092 120.500 0.176 0.000 2.357 230 R HA 0.578 4.918 4.340 -0.000 0.000 0.296 230 R C -1.007 175.278 176.300 -0.025 0.000 1.052 230 R CA -0.601 55.570 56.100 0.118 0.000 0.988 230 R CB 0.274 30.593 30.300 0.032 0.000 1.025 230 R HN 0.694 nan 8.270 nan 0.000 0.469 231 L N 2.765 123.847 121.223 -0.235 0.000 2.385 231 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 231 L C 0.768 177.419 176.870 -0.365 0.000 1.106 231 L CA 0.354 54.833 54.840 -0.601 0.000 0.856 231 L CB 0.866 42.396 42.059 -0.882 0.000 1.186 231 L HN 0.872 nan 8.230 nan 0.000 0.453 232 G N 3.202 111.809 108.800 -0.322 0.000 3.107 232 G HA2 0.333 4.293 3.960 -0.000 0.000 0.232 232 G HA3 0.333 4.293 3.960 -0.000 0.000 0.232 232 G C 0.090 174.819 174.900 -0.285 0.000 1.339 232 G CA -0.358 44.535 45.100 -0.346 0.000 1.033 232 G HN 0.488 nan 8.290 nan 0.000 0.567 233 F N -0.597 119.295 119.950 -0.098 0.000 2.179 233 F HA 0.151 4.678 4.527 -0.000 0.000 0.292 233 F C 2.952 178.423 175.800 -0.548 0.000 1.089 233 F CA 0.442 58.277 58.000 -0.274 0.000 1.295 233 F CB -0.319 38.455 39.000 -0.377 0.000 1.041 233 F HN 0.038 nan 8.300 nan 0.000 0.487 234 M N 0.757 120.252 119.600 -0.175 0.000 2.153 234 M HA -0.281 4.199 4.480 -0.000 0.000 0.253 234 M C 2.493 178.749 176.300 -0.073 0.000 1.081 234 M CA 2.213 57.466 55.300 -0.079 0.000 1.076 234 M CB -1.649 30.992 32.600 0.070 0.000 1.350 234 M HN 0.349 nan 8.290 nan 0.000 0.401 235 S N -0.249 115.370 115.700 -0.136 0.000 2.368 235 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 235 S C 1.886 176.365 174.600 -0.201 0.000 1.030 235 S CA 1.141 59.223 58.200 -0.196 0.000 0.999 235 S CB -1.071 61.919 63.200 -0.351 0.000 0.844 235 S HN 0.384 nan 8.310 nan 0.000 0.459 236 F N 1.130 120.966 119.950 -0.190 0.000 2.134 236 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 236 F C 2.445 178.242 175.800 -0.005 0.000 1.097 236 F CA 1.027 58.951 58.000 -0.126 0.000 1.264 236 F CB -0.807 38.102 39.000 -0.152 0.000 1.001 236 F HN 0.127 nan 8.300 nan 0.000 0.479 237 Y N -0.245 120.192 120.300 0.227 0.000 2.114 237 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 237 Y C 2.618 178.573 175.900 0.092 0.000 1.143 237 Y CA 0.508 58.691 58.100 0.138 0.000 1.135 237 Y CB -1.578 36.960 38.460 0.129 0.000 0.980 237 Y HN -0.172 nan 8.280 nan 0.000 0.499 238 V N 0.328 120.382 119.914 0.233 0.000 2.287 238 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 238 V C 2.495 178.629 176.094 0.067 0.000 1.053 238 V CA 1.927 64.311 62.300 0.140 0.000 1.027 238 V CB -0.513 31.368 31.823 0.096 0.000 0.646 238 V HN 0.279 nan 8.190 nan 0.000 0.447 239 K N 0.175 120.596 120.400 0.035 0.000 2.026 239 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 239 K C 2.297 178.890 176.600 -0.012 0.000 1.048 239 K CA 1.712 57.995 56.287 -0.007 0.000 0.929 239 K CB -0.868 31.609 32.500 -0.039 0.000 0.713 239 K HN 0.488 nan 8.250 nan 0.000 0.439 240 A N 0.786 123.628 122.820 0.036 0.000 1.902 240 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 240 A C 2.485 180.000 177.584 -0.115 0.000 1.181 240 A CA 1.625 53.655 52.037 -0.012 0.000 0.623 240 A CB -0.630 18.404 19.000 0.056 0.000 0.818 240 A HN 0.072 nan 8.150 nan 0.000 0.443 241 V N -0.397 119.477 119.914 -0.067 0.000 2.343 241 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 241 V C 2.566 178.514 176.094 -0.243 0.000 1.051 241 V CA 1.938 64.148 62.300 -0.149 0.000 1.036 241 V CB -0.761 31.094 31.823 0.053 0.000 0.654 241 V HN 0.371 nan 8.190 nan 0.000 0.451 242 V N -0.274 119.525 119.914 -0.191 0.000 2.295 242 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 242 V C 2.567 178.426 176.094 -0.392 0.000 1.049 242 V CA 2.254 64.357 62.300 -0.327 0.000 1.024 242 V CB -0.577 31.122 31.823 -0.206 0.000 0.648 242 V HN 0.535 nan 8.190 nan 0.000 0.447 243 E N 0.397 120.449 120.200 -0.247 0.000 2.058 243 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 243 E C 2.199 178.665 176.600 -0.223 0.000 0.997 243 E CA 1.730 58.009 56.400 -0.202 0.000 0.801 243 E CB -0.586 29.035 29.700 -0.131 0.000 0.746 243 E HN 0.541 nan 8.360 nan 0.000 0.450 244 A N 0.121 122.759 122.820 -0.304 0.000 1.902 244 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 244 A C 2.042 179.545 177.584 -0.134 0.000 1.181 244 A CA 1.184 52.994 52.037 -0.379 0.000 0.623 244 A CB -0.576 17.790 19.000 -1.057 0.000 0.818 244 A HN 0.288 nan 8.150 nan 0.000 0.443 245 L N 0.059 121.168 121.223 -0.191 0.000 2.046 245 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 245 L C 2.210 179.027 176.870 -0.089 0.000 1.077 245 L CA 1.907 56.695 54.840 -0.086 0.000 0.747 245 L CB -0.994 40.860 42.059 -0.342 0.000 0.896 245 L HN 0.402 nan 8.230 nan 0.000 0.432 246 K N -0.825 119.424 120.400 -0.253 0.000 2.360 246 K HA -0.109 4.211 4.320 -0.000 0.000 0.201 246 K C 1.869 178.448 176.600 -0.035 0.000 1.046 246 K CA 0.807 57.035 56.287 -0.098 0.000 0.945 246 K CB 0.034 32.461 32.500 -0.122 0.000 0.750 246 K HN 0.380 nan 8.250 nan 0.000 0.464 247 R N -0.834 119.624 120.500 -0.069 0.000 2.282 247 R HA 0.063 4.403 4.340 -0.000 0.000 0.195 247 R C -0.005 176.034 176.300 -0.434 0.000 0.909 247 R CA 0.366 56.323 56.100 -0.238 0.000 1.039 247 R CB 0.477 30.603 30.300 -0.289 0.000 1.015 247 R HN 0.098 nan 8.270 nan 0.000 0.513 248 Y N 1.136 121.477 120.300 0.067 0.000 2.658 248 Y HA 0.259 4.809 4.550 -0.000 0.000 0.362 248 Y C -1.752 174.211 175.900 0.106 0.000 1.017 248 Y CA -2.509 55.655 58.100 0.106 0.000 1.134 248 Y CB 1.186 39.756 38.460 0.182 0.000 1.144 248 Y HN -0.074 nan 8.280 nan 0.000 0.655 249 P HA -0.215 nan 4.420 nan 0.000 0.217 249 P C 0.500 177.917 177.300 0.194 0.000 1.148 249 P CA 1.615 64.860 63.100 0.241 0.000 0.828 249 P CB 0.582 32.449 31.700 0.279 0.000 0.783 250 E N 0.032 120.332 120.200 0.166 0.000 2.110 250 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 250 E C 2.136 178.728 176.600 -0.014 0.000 0.988 250 E CA 0.868 57.283 56.400 0.025 0.000 0.804 250 E CB -1.373 28.373 29.700 0.076 0.000 0.745 250 E HN 0.111 nan 8.360 nan 0.000 0.458 251 V N 1.292 121.222 119.914 0.026 0.000 2.626 251 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 251 V C 1.768 177.864 176.094 0.003 0.000 1.067 251 V CA 1.762 64.022 62.300 -0.067 0.000 1.081 251 V CB -0.550 31.105 31.823 -0.281 0.000 0.686 251 V HN 0.267 nan 8.190 nan 0.000 0.468 252 N N -0.265 118.474 118.700 0.066 0.000 2.336 252 N HA 0.192 4.932 4.740 -0.000 0.000 0.189 252 N C 0.631 176.248 175.510 0.177 0.000 1.113 252 N CA 0.590 53.723 53.050 0.138 0.000 0.858 252 N CB 0.088 38.702 38.487 0.212 0.000 0.970 252 N HN 0.507 nan 8.380 nan 0.000 0.471 253 A N -0.864 121.957 122.820 0.003 0.000 2.275 253 A HA 0.732 5.052 4.320 -0.000 0.000 0.282 253 A C -0.101 177.439 177.584 -0.074 0.000 1.275 253 A CA -0.269 51.650 52.037 -0.197 0.000 0.842 253 A CB 0.381 19.008 19.000 -0.622 0.000 1.280 253 A HN 0.193 nan 8.150 nan 0.000 0.508 254 S N -1.713 113.891 115.700 -0.160 0.000 2.550 254 S HA 0.567 5.037 4.470 -0.000 0.000 0.270 254 S C -0.757 173.789 174.600 -0.089 0.000 1.145 254 S CA -0.378 57.796 58.200 -0.044 0.000 0.852 254 S CB 1.070 64.317 63.200 0.077 0.000 1.119 254 S HN 0.550 nan 8.310 nan 0.000 0.465 261 V N 5.525 125.363 119.914 -0.128 0.000 2.389 261 V HA 0.413 4.533 4.120 -0.000 0.000 0.264 261 V C -0.183 175.696 176.094 -0.359 0.000 1.049 261 V CA -0.418 61.801 62.300 -0.135 0.000 0.932 261 V CB 0.152 31.889 31.823 -0.143 0.000 1.011 261 V HN 0.667 nan 8.190 nan 0.000 0.475 262 Y N 3.168 123.317 120.300 -0.252 0.000 2.316 262 Y HA 0.511 5.061 4.550 -0.000 0.000 0.324 262 Y C 0.556 176.227 175.900 -0.383 0.000 1.267 262 Y CA -0.455 57.499 58.100 -0.243 0.000 1.311 262 Y CB 0.778 39.190 38.460 -0.080 0.000 1.267 262 Y HN 0.621 nan 8.280 nan 0.000 0.516 263 H N -1.109 118.024 119.070 0.105 0.000 2.529 263 H HA 0.353 4.909 4.556 -0.000 0.000 0.348 263 H C 0.693 175.992 175.328 -0.048 0.000 1.079 263 H CA 0.018 56.026 56.048 -0.066 0.000 1.198 263 H CB 1.181 30.673 29.762 -0.450 0.000 1.521 263 H HN 0.814 nan 8.280 nan 0.000 0.514 264 N N 2.525 121.325 118.700 0.168 0.000 2.353 264 N HA 0.021 4.761 4.740 -0.000 0.000 0.185 264 N C -0.032 175.373 175.510 -0.176 0.000 1.098 264 N CA 0.446 53.517 53.050 0.034 0.000 0.872 264 N CB -0.035 38.507 38.487 0.092 0.000 0.970 264 N HN 0.457 nan 8.380 nan 0.000 0.467 265 Y N -3.116 117.005 120.300 -0.298 0.000 2.528 265 Y HA 0.804 5.354 4.550 -0.000 0.000 0.335 265 Y C -1.174 174.474 175.900 -0.420 0.000 1.093 265 Y CA -3.201 54.642 58.100 -0.428 0.000 1.134 265 Y CB 0.483 38.848 38.460 -0.158 0.000 1.253 265 Y HN -0.086 nan 8.280 nan 0.000 0.478 266 F N 1.964 121.982 119.950 0.114 0.000 2.359 266 F HA 0.389 4.916 4.527 -0.000 0.000 0.370 266 F C -0.917 174.923 175.800 0.067 0.000 1.077 266 F CA -1.440 56.577 58.000 0.028 0.000 1.136 266 F CB 0.510 39.536 39.000 0.043 0.000 1.387 266 F HN 0.438 nan 8.300 nan 0.000 0.468 267 D N 2.165 122.676 120.400 0.186 0.000 2.303 267 D HA 0.494 5.134 4.640 -0.000 0.000 0.236 267 D C -0.606 175.779 176.300 0.141 0.000 1.068 267 D CA -0.107 53.992 54.000 0.166 0.000 0.830 267 D CB 2.550 43.453 40.800 0.172 0.000 1.109 267 D HN 0.073 nan 8.370 nan 0.000 0.496 268 V N 2.165 122.172 119.914 0.154 0.000 2.378 268 V HA 0.271 4.391 4.120 -0.000 0.000 0.288 268 V C 0.309 176.478 176.094 0.125 0.000 1.016 268 V CA -0.806 61.599 62.300 0.174 0.000 0.840 268 V CB 1.606 33.556 31.823 0.211 0.000 0.994 268 V HN 0.437 nan 8.190 nan 0.000 0.431 269 S N 5.891 121.648 115.700 0.095 0.000 2.533 269 S HA 0.400 4.870 4.470 -0.000 0.000 0.282 269 S C -0.151 174.478 174.600 0.048 0.000 1.304 269 S CA -0.051 58.181 58.200 0.053 0.000 1.063 269 S CB 0.319 63.530 63.200 0.018 0.000 0.881 269 S HN 0.753 nan 8.310 nan 0.000 0.493 270 M N 3.876 123.505 119.600 0.048 0.000 2.046 270 M HA 0.445 4.925 4.480 -0.000 0.000 0.309 270 M C -0.361 175.960 176.300 0.035 0.000 0.935 270 M CA -0.702 54.627 55.300 0.049 0.000 0.915 270 M CB 0.821 33.461 32.600 0.067 0.000 1.474 270 M HN 0.702 nan 8.290 nan 0.000 0.415 271 A N 4.294 127.127 122.820 0.021 0.000 2.522 271 A HA 0.420 4.740 4.320 -0.000 0.000 0.256 271 A C -0.629 176.979 177.584 0.040 0.000 1.086 271 A CA -0.051 52.001 52.037 0.025 0.000 0.763 271 A CB 0.105 19.114 19.000 0.016 0.000 1.024 271 A HN 0.707 nan 8.150 nan 0.000 0.502 272 V N 2.330 122.273 119.914 0.049 0.000 2.823 272 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 272 V C 0.424 176.563 176.094 0.075 0.000 1.072 272 V CA 0.187 62.521 62.300 0.057 0.000 0.937 272 V CB 2.078 33.930 31.823 0.047 0.000 1.013 272 V HN 1.340 nan 8.190 nan 0.000 0.430 273 S N 3.081 118.842 115.700 0.101 0.000 2.457 273 S HA 0.849 5.319 4.470 -0.000 0.000 0.289 273 S C 0.081 174.730 174.600 0.081 0.000 1.163 273 S CA 0.235 58.505 58.200 0.117 0.000 1.078 273 S CB 0.793 nan 63.200 nan 0.000 0.987 273 S HN 1.421 nan 8.310 nan 0.000 0.482 274 T N 1.789 116.378 114.554 0.059 0.000 2.932 274 T HA 0.759 5.109 4.350 -0.000 0.000 0.289 274 T C -1.951 172.770 174.700 0.034 0.000 1.039 274 T CA -2.097 60.028 62.100 0.043 0.000 1.024 274 T CB 0.532 69.420 68.868 0.033 0.000 1.090 274 T HN 0.207 nan 8.240 nan 0.000 0.496 275 P HA 0.054 nan 4.420 nan 0.000 0.223 275 P C 1.336 178.642 177.300 0.009 0.000 1.144 275 P CA 1.032 64.143 63.100 0.018 0.000 0.783 275 P CB 0.214 31.924 31.700 0.017 0.000 0.771 276 R N -0.267 120.240 120.500 0.011 0.000 2.466 276 R HA 0.565 4.905 4.340 -0.000 0.000 0.279 276 R C 1.001 177.304 176.300 0.004 0.000 0.976 276 R CA 0.565 56.668 56.100 0.006 0.000 1.081 276 R CB -1.027 29.278 30.300 0.008 0.000 1.215 276 R HN 0.341 nan 8.270 nan 0.000 0.546 277 G N -0.749 108.054 108.800 0.005 0.000 2.422 277 G HA2 0.069 4.029 3.960 -0.000 0.000 0.607 277 G HA3 0.069 4.029 3.960 -0.000 0.000 0.607 277 G C -1.071 173.842 174.900 0.021 0.000 1.270 277 G CA -0.437 44.664 45.100 0.003 0.000 0.992 277 G HN 0.433 nan 8.290 nan 0.000 0.499 278 L N 0.030 121.268 121.223 0.025 0.000 2.436 278 L HA 0.660 5.000 4.340 -0.000 0.000 0.265 278 L C 0.986 177.874 176.870 0.030 0.000 1.168 278 L CA 0.055 54.920 54.840 0.043 0.000 0.815 278 L CB 1.495 43.584 42.059 0.051 0.000 1.109 278 L HN 1.246 nan 8.230 nan 0.000 0.462 279 V N -1.684 118.250 119.914 0.034 0.000 2.962 279 V HA 0.648 4.768 4.120 -0.000 0.000 0.313 279 V C -0.201 175.909 176.094 0.026 0.000 1.099 279 V CA -0.647 61.669 62.300 0.027 0.000 0.971 279 V CB 1.713 33.553 31.823 0.027 0.000 1.028 279 V HN 0.726 nan 8.190 nan 0.000 0.430 280 T N 0.555 115.122 114.554 0.021 0.000 3.383 280 T HA 0.436 4.786 4.350 -0.000 0.000 0.324 280 T C -2.655 172.061 174.700 0.027 0.000 1.822 280 T CA -1.327 60.785 62.100 0.020 0.000 1.424 280 T CB -0.123 68.751 68.868 0.010 0.000 1.093 280 T HN 0.593 nan 8.240 nan 0.000 0.748 281 P HA 0.166 nan 4.420 nan 0.000 0.264 281 P C -0.223 177.104 177.300 0.044 0.000 1.193 281 P CA -0.245 62.877 63.100 0.037 0.000 0.763 281 P CB 0.585 32.308 31.700 0.038 0.000 0.810 282 V N 5.491 125.433 119.914 0.047 0.000 2.465 282 V HA 0.200 4.320 4.120 -0.000 0.000 0.279 282 V C 0.504 176.637 176.094 0.065 0.000 1.045 282 V CA -0.396 61.940 62.300 0.059 0.000 0.938 282 V CB 0.843 32.702 31.823 0.060 0.000 0.986 282 V HN 0.378 nan 8.190 nan 0.000 0.467 283 L N 6.290 127.560 121.223 0.079 0.000 2.257 283 L HA 0.506 4.846 4.340 -0.000 0.000 0.290 283 L C 0.423 177.352 176.870 0.098 0.000 1.044 283 L CA -0.274 54.614 54.840 0.081 0.000 0.810 283 L CB 0.819 42.930 42.059 0.086 0.000 1.193 283 L HN 0.597 nan 8.230 nan 0.000 0.425 284 R N 3.100 123.654 120.500 0.089 0.000 2.404 284 R HA 0.198 4.538 4.340 -0.000 0.000 0.291 284 R C -0.316 176.049 176.300 0.108 0.000 1.025 284 R CA -0.764 55.399 56.100 0.104 0.000 0.991 284 R CB 0.812 31.159 30.300 0.079 0.000 1.053 284 R HN 0.582 nan 8.270 nan 0.000 0.479 285 D N 1.199 121.684 120.400 0.142 0.000 2.701 285 D HA -0.122 4.518 4.640 -0.000 0.000 0.235 285 D C 1.229 177.615 176.300 0.145 0.000 1.155 285 D CA 1.029 55.113 54.000 0.141 0.000 0.649 285 D CB -1.142 39.710 40.800 0.087 0.000 1.050 285 D HN 0.480 nan 8.370 nan 0.000 0.425 286 V N -1.544 118.467 119.914 0.162 0.000 2.828 286 V HA -0.284 3.836 4.120 -0.000 0.000 0.260 286 V C 2.130 178.300 176.094 0.127 0.000 1.101 286 V CA 2.101 64.476 62.300 0.126 0.000 1.123 286 V CB -0.366 31.526 31.823 0.114 0.000 0.704 286 V HN 0.323 nan 8.190 nan 0.000 0.493 287 D N 1.813 122.337 120.400 0.208 0.000 2.269 287 D HA -0.169 4.471 4.640 -0.000 0.000 0.208 287 D C 1.887 178.265 176.300 0.131 0.000 0.963 287 D CA 1.677 55.803 54.000 0.211 0.000 0.864 287 D CB -0.348 40.730 40.800 0.463 0.000 0.936 287 D HN 0.677 nan 8.370 nan 0.000 0.505 288 T N -1.895 112.724 114.554 0.109 0.000 3.044 288 T HA 0.192 4.542 4.350 -0.000 0.000 0.250 288 T C 0.832 175.560 174.700 0.047 0.000 1.081 288 T CA -0.474 61.668 62.100 0.069 0.000 1.040 288 T CB -0.009 68.895 68.868 0.060 0.000 0.962 288 T HN -0.111 nan 8.240 nan 0.000 0.506 289 L N 2.183 123.434 121.223 0.047 0.000 2.350 289 L HA 0.677 5.017 4.340 -0.000 0.000 0.275 289 L C 1.044 177.919 176.870 0.008 0.000 1.099 289 L CA -0.173 54.684 54.840 0.028 0.000 0.808 289 L CB 0.720 42.797 42.059 0.032 0.000 1.149 289 L HN 0.310 nan 8.230 nan 0.000 0.442 290 G N 1.632 110.429 108.800 -0.003 0.000 2.522 290 G HA2 0.389 4.349 3.960 -0.000 0.000 0.304 290 G HA3 0.389 4.349 3.960 -0.000 0.000 0.304 290 G C 0.920 175.792 174.900 -0.047 0.000 1.210 290 G CA -0.642 44.442 45.100 -0.027 0.000 0.960 290 G HN 0.462 nan 8.290 nan 0.000 0.497 291 M N 0.671 120.221 119.600 -0.083 0.000 2.226 291 M HA -0.230 4.250 4.480 -0.000 0.000 0.257 291 M C 2.934 179.233 176.300 -0.003 0.000 1.070 291 M CA 2.233 57.463 55.300 -0.117 0.000 1.087 291 M CB -1.874 30.636 32.600 -0.150 0.000 1.278 291 M HN 0.624 nan 8.290 nan 0.000 0.426 292 A N 0.275 123.147 122.820 0.087 0.000 1.917 292 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 292 A C 1.920 179.540 177.584 0.060 0.000 1.182 292 A CA 2.165 54.282 52.037 0.133 0.000 0.633 292 A CB -0.925 18.009 19.000 -0.110 0.000 0.819 292 A HN 0.557 nan 8.150 nan 0.000 0.448 293 D N -0.030 120.383 120.400 0.022 0.000 2.104 293 D HA -0.153 4.486 4.640 -0.000 0.000 0.194 293 D C 1.906 178.219 176.300 0.021 0.000 0.994 293 D CA 1.596 55.609 54.000 0.022 0.000 0.830 293 D CB -0.333 40.477 40.800 0.017 0.000 0.959 293 D HN 0.566 nan 8.370 nan 0.000 0.452 294 I N 1.262 121.836 120.570 0.007 0.000 2.252 294 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 294 I C 2.396 178.515 176.117 0.003 0.000 1.102 294 I CA 0.874 62.175 61.300 0.002 0.000 1.385 294 I CB -0.146 37.839 38.000 -0.026 0.000 1.064 294 I HN -0.134 nan 8.210 nan 0.000 0.414 295 E N 1.259 121.459 120.200 -0.001 0.000 2.110 295 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 295 E C 2.483 179.103 176.600 0.033 0.000 0.988 295 E CA 1.798 58.203 56.400 0.007 0.000 0.804 295 E CB -0.239 29.479 29.700 0.029 0.000 0.745 295 E HN 0.569 nan 8.360 nan 0.000 0.458 296 K N 1.775 122.201 120.400 0.043 0.000 2.007 296 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 296 K C 2.045 178.665 176.600 0.033 0.000 1.047 296 K CA 1.446 57.757 56.287 0.040 0.000 0.937 296 K CB -0.588 31.936 32.500 0.039 0.000 0.718 296 K HN 0.025 nan 8.250 nan 0.000 0.438 297 K N -0.089 120.330 120.400 0.031 0.000 2.063 297 K HA 0.018 4.338 4.320 -0.000 0.000 0.208 297 K C 2.201 178.821 176.600 0.033 0.000 1.048 297 K CA 1.519 57.825 56.287 0.032 0.000 0.928 297 K CB -0.407 32.113 32.500 0.034 0.000 0.713 297 K HN 0.369 nan 8.250 nan 0.000 0.442 298 I N 1.449 122.039 120.570 0.033 0.000 2.208 298 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 298 I C 2.872 179.009 176.117 0.033 0.000 1.097 298 I CA 1.788 63.109 61.300 0.035 0.000 1.363 298 I CB -0.521 37.499 38.000 0.033 0.000 1.051 298 I HN 0.239 nan 8.210 nan 0.000 0.413 299 K N 0.906 121.323 120.400 0.030 0.000 1.991 299 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 299 K C 2.242 178.859 176.600 0.029 0.000 1.049 299 K CA 2.155 58.459 56.287 0.029 0.000 0.932 299 K CB -1.744 30.773 32.500 0.029 0.000 0.717 299 K HN 0.498 nan 8.250 nan 0.000 0.441 300 E N 1.266 121.483 120.200 0.028 0.000 2.068 300 E HA -0.201 4.149 4.350 -0.000 0.000 0.207 300 E C 2.214 178.831 176.600 0.028 0.000 1.032 300 E CA 1.825 58.241 56.400 0.027 0.000 0.839 300 E CB -0.903 28.812 29.700 0.026 0.000 0.758 300 E HN 0.572 nan 8.360 nan 0.000 0.457 301 L N -0.257 120.984 121.223 0.030 0.000 2.083 301 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 301 L C 3.167 180.056 176.870 0.032 0.000 1.083 301 L CA 1.111 55.970 54.840 0.032 0.000 0.752 301 L CB -0.531 41.549 42.059 0.036 0.000 0.899 301 L HN 0.477 nan 8.230 nan 0.000 0.433 302 A N -0.169 122.671 122.820 0.033 0.000 1.908 302 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 302 A C 2.375 179.978 177.584 0.032 0.000 1.181 302 A CA 1.908 53.965 52.037 0.034 0.000 0.627 302 A CB -0.821 18.198 19.000 0.033 0.000 0.818 302 A HN 0.184 nan 8.150 nan 0.000 0.445 303 V N 0.188 120.119 119.914 0.029 0.000 2.307 303 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 303 V C 3.198 179.307 176.094 0.025 0.000 1.045 303 V CA 2.628 64.944 62.300 0.026 0.000 1.024 303 V CB -1.059 30.778 31.823 0.024 0.000 0.651 303 V HN 0.725 nan 8.190 nan 0.000 0.449 304 K N 0.405 120.820 120.400 0.025 0.000 2.152 304 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 304 K C 2.177 178.792 176.600 0.024 0.000 1.048 304 K CA 1.847 58.148 56.287 0.023 0.000 0.933 304 K CB -1.607 30.907 32.500 0.023 0.000 0.721 304 K HN 0.635 nan 8.250 nan 0.000 0.447 305 G N 0.081 108.898 108.800 0.028 0.000 2.403 305 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.216 305 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.216 305 G C 2.040 176.958 174.900 0.029 0.000 1.154 305 G CA 1.574 46.692 45.100 0.030 0.000 0.784 305 G HN 0.756 nan 8.290 nan 0.000 0.538 306 R N 0.964 121.482 120.500 0.030 0.000 2.075 306 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 306 R C 1.957 178.271 176.300 0.024 0.000 1.126 306 R CA 1.974 58.091 56.100 0.029 0.000 0.963 306 R CB -1.048 29.270 30.300 0.029 0.000 0.858 306 R HN 0.355 nan 8.270 nan 0.000 0.435 307 D N -1.047 119.366 120.400 0.022 0.000 2.340 307 D HA 0.165 4.805 4.640 -0.000 0.000 0.220 307 D C 1.075 177.385 176.300 0.017 0.000 1.039 307 D CA 0.776 54.787 54.000 0.018 0.000 0.866 307 D CB 0.202 41.013 40.800 0.017 0.000 0.913 307 D HN 0.614 nan 8.370 nan 0.000 0.523 308 G N 0.720 109.531 108.800 0.018 0.000 2.203 308 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.263 308 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.263 308 G C 1.051 175.960 174.900 0.016 0.000 1.012 308 G CA 0.905 46.015 45.100 0.017 0.000 0.749 308 G HN 0.625 nan 8.290 nan 0.000 0.512 309 K N -1.602 118.808 120.400 0.017 0.000 2.410 309 K HA 0.818 5.138 4.320 -0.000 0.000 0.200 309 K C 1.203 177.813 176.600 0.017 0.000 1.023 309 K CA 1.186 57.482 56.287 0.016 0.000 1.149 309 K CB -0.362 32.147 32.500 0.015 0.000 0.859 309 K HN 2.015 nan 8.250 nan 0.000 0.514 310 L N 2.640 123.874 121.223 0.018 0.000 2.385 310 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 310 L C 0.983 177.864 176.870 0.018 0.000 1.106 310 L CA -0.013 54.839 54.840 0.020 0.000 0.856 310 L CB -0.689 41.383 42.059 0.022 0.000 1.186 310 L HN 0.574 nan 8.230 nan 0.000 0.453 311 T N 1.582 116.147 114.554 0.017 0.000 2.868 311 T HA 0.466 4.816 4.350 -0.000 0.000 0.292 311 T C 0.717 175.427 174.700 0.017 0.000 1.028 311 T CA 0.241 62.351 62.100 0.016 0.000 1.059 311 T CB 1.268 70.145 68.868 0.015 0.000 0.991 311 T HN 1.379 nan 8.240 nan 0.000 0.531 315 L N 2.063 123.301 121.223 0.026 0.000 2.628 315 L HA 0.200 4.540 4.340 -0.000 0.000 0.229 315 L C 0.330 177.215 176.870 0.026 0.000 1.137 315 L CA 0.690 55.545 54.840 0.025 0.000 0.909 315 L CB -0.138 41.934 42.059 0.021 0.000 1.137 315 L HN 0.014 nan 8.230 nan 0.000 0.470 316 T N -1.852 112.719 114.554 0.029 0.000 2.770 316 T HA 0.731 5.081 4.350 -0.000 0.000 0.283 316 T C 0.244 174.969 174.700 0.041 0.000 0.988 316 T CA -0.097 62.022 62.100 0.031 0.000 0.957 316 T CB 2.437 71.322 68.868 0.028 0.000 0.930 316 T HN 0.357 nan 8.240 nan 0.000 0.443 317 G N 1.087 109.913 108.800 0.044 0.000 2.362 317 G HA2 0.488 4.448 3.960 -0.000 0.000 0.517 317 G HA3 0.488 4.448 3.960 -0.000 0.000 0.517 317 G C -0.051 174.874 174.900 0.042 0.000 1.256 317 G CA -0.186 44.947 45.100 0.056 0.000 1.027 317 G HN 2.522 nan 8.290 nan 0.000 0.491 318 G N -1.520 107.303 108.800 0.039 0.000 3.067 318 G HA2 0.223 4.183 3.960 -0.000 0.000 0.686 318 G HA3 0.223 4.183 3.960 -0.000 0.000 0.686 318 G C 0.088 174.970 174.900 -0.029 0.000 1.119 318 G CA 0.550 45.667 45.100 0.028 0.000 0.790 318 G HN 1.494 nan 8.290 nan 0.000 0.605 319 N N -0.215 118.463 118.700 -0.036 0.000 2.368 319 N HA 0.390 5.130 4.740 -0.000 0.000 0.178 319 N C 0.272 175.881 175.510 0.164 0.000 1.076 319 N CA 0.240 53.260 53.050 -0.051 0.000 0.889 319 N CB 0.649 39.045 38.487 -0.152 0.000 1.040 319 N HN 0.448 nan 8.380 nan 0.000 0.463 320 F N 0.142 120.084 119.950 -0.013 0.000 2.664 320 F HA 0.512 5.039 4.527 -0.000 0.000 0.317 320 F C -1.349 174.460 175.800 0.016 0.000 1.108 320 F CA -0.579 57.423 58.000 0.005 0.000 0.957 320 F CB 2.054 41.078 39.000 0.040 0.000 1.365 320 F HN -0.366 nan 8.300 nan 0.000 0.475 321 T N 3.646 117.865 114.554 -0.558 0.000 2.952 321 T HA 0.592 4.942 4.350 -0.000 0.000 0.305 321 T C -1.088 173.381 174.700 -0.385 0.000 1.064 321 T CA -0.403 61.505 62.100 -0.321 0.000 1.008 321 T CB 1.415 70.133 68.868 -0.249 0.000 1.078 321 T HN 0.382 nan 8.240 nan 0.000 0.459 322 I N 2.544 123.056 120.570 -0.096 0.000 2.382 322 I HA 0.445 4.615 4.170 -0.000 0.000 0.286 322 I C 0.162 176.256 176.117 -0.038 0.000 1.002 322 I CA -0.587 60.697 61.300 -0.027 0.000 1.135 322 I CB 1.825 39.894 38.000 0.116 0.000 1.288 322 I HN 0.476 nan 8.210 nan 0.000 0.448 323 T N 5.103 119.611 114.554 -0.077 0.000 2.829 323 T HA 0.345 4.695 4.350 -0.000 0.000 0.280 323 T C -0.772 173.865 174.700 -0.105 0.000 0.999 323 T CA -0.630 61.430 62.100 -0.067 0.000 0.983 323 T CB 1.074 69.902 68.868 -0.067 0.000 0.968 323 T HN 0.520 nan 8.240 nan 0.000 0.446 324 N N 2.926 121.568 118.700 -0.096 0.000 2.483 324 N HA 0.401 5.141 4.740 -0.000 0.000 0.267 324 N C 0.670 176.047 175.510 -0.221 0.000 0.998 324 N CA -0.367 52.587 53.050 -0.160 0.000 0.918 324 N CB 1.542 39.972 38.487 -0.095 0.000 1.215 324 N HN 0.833 nan 8.380 nan 0.000 0.500 325 G N 1.251 109.916 108.800 -0.225 0.000 3.126 325 G HA2 0.075 4.035 3.960 -0.000 0.000 0.224 325 G HA3 0.075 4.035 3.960 -0.000 0.000 0.224 325 G C 1.152 175.962 174.900 -0.149 0.000 1.142 325 G CA 0.285 45.321 45.100 -0.106 0.000 0.759 325 G HN 0.598 nan 8.290 nan 0.000 0.550 326 G N 1.306 110.000 108.800 -0.178 0.000 2.432 326 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 326 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 326 G C 1.915 176.727 174.900 -0.146 0.000 1.135 326 G CA 1.758 46.804 45.100 -0.090 0.000 0.767 326 G HN 0.678 nan 8.290 nan 0.000 0.550 327 V N -2.224 117.484 119.914 -0.344 0.000 2.688 327 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 327 V C 2.179 178.093 176.094 -0.299 0.000 1.084 327 V CA 1.369 63.435 62.300 -0.390 0.000 1.103 327 V CB -0.841 30.613 31.823 -0.614 0.000 0.688 327 V HN 0.196 nan 8.190 nan 0.000 0.480 328 F N 1.737 121.702 119.950 0.025 0.000 2.749 328 F HA 0.642 5.169 4.527 -0.000 0.000 0.300 328 F C 2.029 177.848 175.800 0.031 0.000 1.103 328 F CA -0.231 57.784 58.000 0.024 0.000 1.342 328 F CB -0.364 38.647 39.000 0.018 0.000 1.098 328 F HN 0.382 nan 8.300 nan 0.000 0.586 329 G N 0.051 108.940 108.800 0.148 0.000 2.141 329 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.231 329 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.231 329 G C 0.398 175.376 174.900 0.129 0.000 0.984 329 G CA 0.191 45.360 45.100 0.115 0.000 0.660 329 G HN 0.379 nan 8.290 nan 0.000 0.525 330 S N -0.255 115.546 115.700 0.169 0.000 2.516 330 S HA 0.405 4.875 4.470 -0.000 0.000 0.282 330 S C 1.573 176.307 174.600 0.224 0.000 1.286 330 S CA 0.280 58.602 58.200 0.203 0.000 1.066 330 S CB 0.847 64.203 63.200 0.260 0.000 0.884 330 S HN 0.915 nan 8.310 nan 0.000 0.491 331 L N 5.726 127.041 121.223 0.153 0.000 2.068 331 L HA 0.483 4.823 4.340 -0.000 0.000 0.204 331 L C 0.621 177.494 176.870 0.005 0.000 1.076 331 L CA 1.351 56.260 54.840 0.115 0.000 0.753 331 L CB -0.103 41.993 42.059 0.060 0.000 0.910 331 L HN 0.838 nan 8.230 nan 0.000 0.439 332 M N -1.314 118.213 119.600 -0.123 0.000 2.490 332 M HA 0.479 4.959 4.480 -0.000 0.000 0.286 332 M C -1.554 174.684 176.300 -0.102 0.000 1.185 332 M CA -0.126 54.885 55.300 -0.482 0.000 0.912 332 M CB 1.848 34.083 32.600 -0.609 0.000 1.744 332 M HN 0.136 nan 8.290 nan 0.000 0.494 333 S N 0.548 116.321 115.700 0.121 0.000 2.661 333 S HA 0.715 5.185 4.470 -0.000 0.000 0.268 333 S C -0.996 173.805 174.600 0.335 0.000 1.162 333 S CA -0.368 57.984 58.200 0.253 0.000 0.817 333 S CB 1.699 65.071 63.200 0.286 0.000 1.141 333 S HN 0.860 nan 8.310 nan 0.000 0.477 334 T N -0.287 114.392 114.554 0.208 0.000 2.947 334 T HA 0.685 5.035 4.350 -0.000 0.000 0.337 334 T C -2.942 171.792 174.700 0.057 0.000 1.139 334 T CA -1.485 60.693 62.100 0.129 0.000 0.992 334 T CB 0.166 69.089 68.868 0.093 0.000 1.043 334 T HN 0.412 nan 8.240 nan 0.000 0.498 335 P HA 0.358 nan 4.420 nan 0.000 0.271 335 P C -0.443 176.831 177.300 -0.043 0.000 1.218 335 P CA -0.716 62.378 63.100 -0.010 0.000 0.780 335 P CB 0.663 32.341 31.700 -0.037 0.000 0.901 336 I N 2.366 122.908 120.570 -0.046 0.000 2.412 336 I HA 0.308 4.478 4.170 -0.000 0.000 0.296 336 I C -0.043 176.032 176.117 -0.071 0.000 0.987 336 I CA -1.152 60.114 61.300 -0.055 0.000 1.180 336 I CB 0.760 38.736 38.000 -0.040 0.000 1.340 336 I HN 0.212 nan 8.210 nan 0.000 0.455 337 I N 6.702 127.226 120.570 -0.077 0.000 2.752 337 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 337 I C 0.566 176.644 176.117 -0.064 0.000 1.188 337 I CA 0.440 61.691 61.300 -0.081 0.000 1.427 337 I CB 0.168 38.126 38.000 -0.069 0.000 1.365 337 I HN 0.617 nan 8.210 nan 0.000 0.585 338 N N 7.603 126.262 118.700 -0.068 0.000 2.589 338 N HA 0.312 5.052 4.740 -0.000 0.000 0.232 338 N C -2.553 172.940 175.510 -0.030 0.000 1.015 338 N CA -1.606 51.416 53.050 -0.046 0.000 0.931 338 N CB 0.928 39.385 38.487 -0.051 0.000 1.150 338 N HN 0.228 nan 8.380 nan 0.000 0.512 339 P HA 0.037 nan 4.420 nan 0.000 0.267 339 P C -2.166 175.137 177.300 0.005 0.000 1.200 339 P CA -0.749 62.348 63.100 -0.006 0.000 0.772 339 P CB 0.386 32.082 31.700 -0.006 0.000 0.855 340 P HA 0.083 nan 4.420 nan 0.000 0.249 340 P C -0.262 177.056 177.300 0.030 0.000 1.544 340 P CA 0.165 63.279 63.100 0.024 0.000 0.932 340 P CB 0.407 32.130 31.700 0.039 0.000 1.524 341 Q N -0.345 119.466 119.800 0.019 0.000 2.417 341 Q HA 0.191 4.531 4.340 -0.000 0.000 0.241 341 Q C 1.047 177.057 176.000 0.015 0.000 1.008 341 Q CA 0.048 55.867 55.803 0.026 0.000 0.901 341 Q CB 0.690 29.427 28.738 -0.002 0.000 1.259 341 Q HN 0.030 nan 8.270 nan 0.000 0.489 342 S N -0.379 115.342 115.700 0.035 0.000 2.475 342 S HA 0.218 4.688 4.470 -0.000 0.000 0.224 342 S C 0.045 174.662 174.600 0.029 0.000 1.042 342 S CA 0.371 58.587 58.200 0.028 0.000 0.935 342 S CB 0.570 63.786 63.200 0.026 0.000 0.801 342 S HN 0.660 nan 8.310 nan 0.000 0.509 343 A N 0.486 123.324 122.820 0.029 0.000 2.564 343 A HA 0.867 5.187 4.320 -0.000 0.000 0.288 343 A C -1.526 175.900 177.584 -0.263 0.000 1.164 343 A CA -0.623 51.405 52.037 -0.014 0.000 0.712 343 A CB 1.227 20.265 19.000 0.062 0.000 1.303 343 A HN 0.302 nan 8.150 nan 0.000 0.418 344 I N 0.114 120.481 120.570 -0.338 0.000 2.680 344 I HA 0.524 4.694 4.170 -0.000 0.000 0.291 344 I C -2.196 173.715 176.117 -0.344 0.000 1.244 344 I CA -0.792 60.169 61.300 -0.565 0.000 1.042 344 I CB 1.729 39.532 38.000 -0.329 0.000 1.277 344 I HN 0.702 nan 8.210 nan 0.000 0.423 345 L N 7.429 128.424 121.223 -0.380 0.000 2.295 345 L HA 0.846 5.186 4.340 -0.000 0.000 0.285 345 L C -0.182 176.648 176.870 -0.066 0.000 1.035 345 L CA 0.078 54.898 54.840 -0.034 0.000 0.806 345 L CB 1.495 43.700 42.059 0.243 0.000 1.214 345 L HN 0.647 nan 8.230 nan 0.000 0.426 346 G N 6.081 114.871 108.800 -0.016 0.000 2.502 346 G HA2 0.497 4.457 3.960 -0.000 0.000 0.311 346 G HA3 0.497 4.457 3.960 -0.000 0.000 0.311 346 G C -0.398 174.404 174.900 -0.163 0.000 1.270 346 G CA -0.687 44.353 45.100 -0.100 0.000 0.948 346 G HN 0.433 nan 8.290 nan 0.000 0.487 347 M N 1.533 120.961 119.600 -0.287 0.000 2.247 347 M HA 0.452 4.932 4.480 -0.000 0.000 0.326 347 M C -0.077 175.949 176.300 -0.456 0.000 1.134 347 M CA -0.101 55.030 55.300 -0.281 0.000 1.136 347 M CB 1.138 33.549 32.600 -0.315 0.000 1.454 347 M HN 0.634 nan 8.290 nan 0.000 0.467 348 H N -1.092 117.941 119.070 -0.061 0.000 2.959 348 H HA 0.662 5.218 4.556 -0.000 0.000 0.296 348 H C -0.522 174.783 175.328 -0.039 0.000 1.421 348 H CA -0.762 55.280 56.048 -0.011 0.000 1.206 348 H CB 0.830 30.631 29.762 0.064 0.000 1.891 348 H HN 0.790 nan 8.280 nan 0.000 0.573 349 A N 0.965 123.868 122.820 0.138 0.000 2.498 349 A HA 0.265 4.585 4.320 -0.000 0.000 0.239 349 A C -0.164 177.419 177.584 -0.002 0.000 1.068 349 A CA 0.010 52.074 52.037 0.045 0.000 0.766 349 A CB -0.501 18.536 19.000 0.061 0.000 1.003 349 A HN 0.516 nan 8.150 nan 0.000 0.497 350 I N 3.083 123.622 120.570 -0.052 0.000 2.301 350 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 350 I C 0.282 176.362 176.117 -0.062 0.000 1.046 350 I CA 0.062 61.306 61.300 -0.093 0.000 1.282 350 I CB 0.563 38.476 38.000 -0.146 0.000 1.409 350 I HN 0.574 nan 8.210 nan 0.000 0.484 351 K N 4.472 124.829 120.400 -0.072 0.000 2.259 351 K HA 0.393 4.713 4.320 -0.000 0.000 0.249 351 K C -1.139 175.422 176.600 -0.065 0.000 0.942 351 K CA -1.047 55.209 56.287 -0.052 0.000 0.816 351 K CB 2.024 34.502 32.500 -0.036 0.000 1.155 351 K HN 0.339 nan 8.250 nan 0.000 0.428 352 D N 1.616 121.990 120.400 -0.043 0.000 2.351 352 D HA 0.186 4.826 4.640 -0.000 0.000 0.251 352 D C -0.381 175.892 176.300 -0.046 0.000 1.137 352 D CA 0.285 54.259 54.000 -0.042 0.000 0.879 352 D CB 0.689 41.474 40.800 -0.026 0.000 1.181 352 D HN 0.182 nan 8.370 nan 0.000 0.448 353 R N 2.250 122.716 120.500 -0.057 0.000 2.621 353 R HA 0.446 4.786 4.340 -0.000 0.000 0.284 353 R C -2.754 173.520 176.300 -0.044 0.000 0.998 353 R CA -1.920 54.148 56.100 -0.055 0.000 0.895 353 R CB 1.929 32.175 30.300 -0.089 0.000 1.195 353 R HN 0.170 nan 8.270 nan 0.000 0.450 354 P HA 0.177 nan 4.420 nan 0.000 0.276 354 P C -0.826 176.458 177.300 -0.027 0.000 1.243 354 P CA 0.244 63.329 63.100 -0.024 0.000 0.768 354 P CB 0.836 32.526 31.700 -0.017 0.000 0.856 355 M N 1.798 121.382 119.600 -0.027 0.000 2.658 355 M HA 0.611 5.091 4.480 -0.000 0.000 0.295 355 M C -0.514 175.775 176.300 -0.019 0.000 1.248 355 M CA -1.058 54.227 55.300 -0.026 0.000 0.843 355 M CB 2.566 35.144 32.600 -0.036 0.000 1.749 355 M HN 0.166 nan 8.290 nan 0.000 0.464 356 A N 1.925 124.735 122.820 -0.016 0.000 2.294 356 A HA 0.611 4.931 4.320 -0.000 0.000 0.316 356 A C -0.759 176.818 177.584 -0.012 0.000 1.359 356 A CA -0.481 51.549 52.037 -0.012 0.000 0.956 356 A CB 0.014 19.009 19.000 -0.008 0.000 1.155 356 A HN 0.521 nan 8.150 nan 0.000 0.544 357 V N 3.512 123.419 119.914 -0.011 0.000 2.407 357 V HA 0.260 4.380 4.120 -0.000 0.000 0.291 357 V C 0.214 176.304 176.094 -0.008 0.000 1.018 357 V CA -0.584 61.710 62.300 -0.011 0.000 0.842 357 V CB 0.645 32.460 31.823 -0.013 0.000 0.996 357 V HN 1.083 nan 8.190 nan 0.000 0.426 358 N N 4.026 122.723 118.700 -0.006 0.000 2.727 358 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 358 N C 1.089 176.597 175.510 -0.004 0.000 1.040 358 N CA 0.653 53.700 53.050 -0.005 0.000 0.712 358 N CB -0.717 37.768 38.487 -0.004 0.000 0.912 358 N HN 1.389 nan 8.380 nan 0.000 0.545 359 G N -0.753 108.045 108.800 -0.004 0.000 2.212 359 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.267 359 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.267 359 G C -0.048 174.849 174.900 -0.004 0.000 1.002 359 G CA 1.115 46.213 45.100 -0.004 0.000 0.729 359 G HN 0.627 nan 8.290 nan 0.000 0.517 360 Q N -1.275 118.522 119.800 -0.006 0.000 2.375 360 Q HA 0.628 4.968 4.340 -0.000 0.000 0.271 360 Q C -0.446 175.549 176.000 -0.008 0.000 1.074 360 Q CA -0.838 54.962 55.803 -0.006 0.000 0.808 360 Q CB 2.674 31.408 28.738 -0.006 0.000 1.327 360 Q HN 0.546 nan 8.270 nan 0.000 0.441 361 V N 4.151 124.060 119.914 -0.008 0.000 2.364 361 V HA 0.451 4.571 4.120 -0.000 0.000 0.272 361 V C -1.213 174.874 176.094 -0.011 0.000 1.036 361 V CA 0.103 62.397 62.300 -0.010 0.000 0.880 361 V CB 0.889 32.707 31.823 -0.009 0.000 0.991 361 V HN 0.846 nan 8.190 nan 0.000 0.460 362 E N 6.551 126.742 120.200 -0.014 0.000 2.272 362 E HA 0.531 4.881 4.350 -0.000 0.000 0.269 362 E C -1.011 175.577 176.600 -0.021 0.000 0.877 362 E CA -1.047 55.344 56.400 -0.016 0.000 0.755 362 E CB 2.236 31.927 29.700 -0.014 0.000 1.192 362 E HN 0.612 nan 8.360 nan 0.000 0.422 363 I N 3.679 124.237 120.570 -0.020 0.000 2.517 363 I HA 0.133 4.303 4.170 -0.000 0.000 0.285 363 I C -0.248 175.852 176.117 -0.029 0.000 1.106 363 I CA -0.003 61.282 61.300 -0.025 0.000 1.402 363 I CB 0.066 38.054 38.000 -0.020 0.000 1.399 363 I HN 0.394 nan 8.210 nan 0.000 0.535 364 L N 8.425 129.625 121.223 -0.040 0.000 2.371 364 L HA 0.496 4.836 4.340 -0.000 0.000 0.262 364 L C -2.392 174.442 176.870 -0.060 0.000 1.006 364 L CA -1.900 52.912 54.840 -0.045 0.000 0.818 364 L CB 2.568 44.598 42.059 -0.050 0.000 1.354 364 L HN 0.361 nan 8.230 nan 0.000 0.415 365 P HA 0.125 nan 4.420 nan 0.000 0.260 365 P C -0.891 176.344 177.300 -0.108 0.000 1.651 365 P CA -0.185 62.871 63.100 -0.074 0.000 1.139 365 P CB 0.442 32.108 31.700 -0.056 0.000 1.756 366 M N 3.567 123.085 119.600 -0.137 0.000 2.288 366 M HA 0.501 4.981 4.480 -0.000 0.000 0.334 366 M C 0.346 176.506 176.300 -0.234 0.000 1.150 366 M CA -0.468 54.715 55.300 -0.197 0.000 1.118 366 M CB 1.155 33.604 32.600 -0.252 0.000 1.501 366 M HN 0.336 nan 8.290 nan 0.000 0.462 367 M N 1.680 121.125 119.600 -0.258 0.000 2.378 367 M HA 0.441 4.921 4.480 -0.000 0.000 0.289 367 M C -2.126 174.046 176.300 -0.213 0.000 1.136 367 M CA -0.566 54.611 55.300 -0.206 0.000 0.917 367 M CB 2.267 34.793 32.600 -0.123 0.000 1.669 367 M HN 0.484 nan 8.290 nan 0.000 0.461 368 Y N 4.194 124.473 120.300 -0.035 0.000 2.313 368 Y HA 0.539 5.089 4.550 -0.000 0.000 0.332 368 Y C -0.500 175.433 175.900 0.055 0.000 1.071 368 Y CA -0.265 57.801 58.100 -0.057 0.000 1.169 368 Y CB 1.008 39.341 38.460 -0.212 0.000 1.192 368 Y HN 0.550 nan 8.280 nan 0.000 0.487 369 L N 3.486 124.870 121.223 0.268 0.000 2.322 369 L HA 0.832 5.172 4.340 -0.000 0.000 0.279 369 L C -0.240 176.799 176.870 0.283 0.000 1.036 369 L CA -1.047 53.940 54.840 0.243 0.000 0.807 369 L CB 1.466 43.604 42.059 0.132 0.000 1.226 369 L HN 0.677 nan 8.230 nan 0.000 0.433 370 A N 3.794 126.785 122.820 0.285 0.000 2.353 370 A HA 0.692 5.011 4.320 -0.000 0.000 0.299 370 A C -1.362 176.246 177.584 0.040 0.000 1.089 370 A CA -0.391 51.739 52.037 0.155 0.000 0.736 370 A CB 1.427 20.619 19.000 0.319 0.000 1.195 370 A HN 0.566 nan 8.150 nan 0.000 0.447 371 L N 2.580 123.772 121.223 -0.052 0.000 2.319 371 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 371 L C -0.380 176.481 176.870 -0.015 0.000 1.005 371 L CA 0.266 55.107 54.840 0.002 0.000 0.828 371 L CB 1.773 43.864 42.059 0.054 0.000 1.227 371 L HN 0.508 nan 8.230 nan 0.000 0.415 372 S N 4.499 120.175 115.700 -0.040 0.000 2.480 372 S HA 0.682 5.152 4.470 -0.000 0.000 0.286 372 S C -1.150 173.459 174.600 0.014 0.000 1.180 372 S CA -0.287 57.867 58.200 -0.076 0.000 1.075 372 S CB 0.771 63.898 63.200 -0.123 0.000 0.996 372 S HN 0.547 nan 8.310 nan 0.000 0.487 373 Y N -0.572 119.650 120.300 -0.131 0.000 2.553 373 Y HA 0.647 5.197 4.550 -0.000 0.000 0.347 373 Y C -0.928 174.939 175.900 -0.055 0.000 1.019 373 Y CA -1.742 56.297 58.100 -0.103 0.000 1.032 373 Y CB 0.623 39.010 38.460 -0.122 0.000 1.284 373 Y HN 0.431 nan 8.280 nan 0.000 0.466 374 D N 1.262 121.696 120.400 0.058 0.000 2.352 374 D HA 0.055 4.695 4.640 -0.000 0.000 0.245 374 D C 0.719 177.106 176.300 0.144 0.000 1.224 374 D CA 0.282 54.293 54.000 0.018 0.000 0.879 374 D CB 0.238 41.048 40.800 0.016 0.000 1.057 374 D HN 0.789 nan 8.370 nan 0.000 0.491 375 H N 4.316 123.356 119.070 -0.050 0.000 2.543 375 H HA 0.020 4.576 4.556 -0.000 0.000 0.286 375 H C 1.277 176.633 175.328 0.047 0.000 1.037 375 H CA 1.202 57.281 56.048 0.051 0.000 1.250 375 H CB 0.294 30.034 29.762 -0.036 0.000 1.373 375 H HN 0.431 nan 8.280 nan 0.000 0.580 376 R N -1.175 119.317 120.500 -0.012 0.000 2.189 376 R HA -0.037 4.303 4.340 -0.000 0.000 0.218 376 R C 1.521 177.799 176.300 -0.037 0.000 1.074 376 R CA 1.145 57.197 56.100 -0.079 0.000 0.991 376 R CB 0.146 30.417 30.300 -0.048 0.000 0.883 376 R HN 0.239 nan 8.270 nan 0.000 0.457 377 L N -0.342 120.896 121.223 0.026 0.000 2.515 377 L HA 0.329 4.669 4.340 -0.000 0.000 0.202 377 L C 0.231 177.146 176.870 0.076 0.000 1.056 377 L CA 0.864 55.719 54.840 0.025 0.000 0.847 377 L CB 0.570 42.625 42.059 -0.008 0.000 1.131 377 L HN -0.124 nan 8.230 nan 0.000 0.484 378 I N 1.355 122.016 120.570 0.151 0.000 2.359 378 I HA 0.257 4.427 4.170 -0.000 0.000 0.294 378 I C -0.534 175.756 176.117 0.288 0.000 0.987 378 I CA -0.776 60.610 61.300 0.144 0.000 1.225 378 I CB 1.213 39.252 38.000 0.064 0.000 1.366 378 I HN 0.290 nan 8.210 nan 0.000 0.466 379 D N 3.859 124.354 120.400 0.158 0.000 2.549 379 D HA 0.368 5.008 4.640 -0.000 0.000 0.270 379 D C 1.266 177.525 176.300 -0.069 0.000 1.181 379 D CA -0.528 53.598 54.000 0.211 0.000 1.070 379 D CB 0.765 41.699 40.800 0.223 0.000 1.154 379 D HN 0.474 nan 8.370 nan 0.000 0.602 380 G N -0.536 108.239 108.800 -0.042 0.000 2.587 380 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.217 380 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.217 380 G C 1.452 176.280 174.900 -0.119 0.000 1.240 380 G CA 0.834 45.870 45.100 -0.106 0.000 0.794 380 G HN 0.529 nan 8.290 nan 0.000 0.580 381 R N 0.674 121.151 120.500 -0.037 0.000 2.117 381 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 381 R C 2.490 178.773 176.300 -0.028 0.000 1.143 381 R CA 1.922 58.015 56.100 -0.012 0.000 0.968 381 R CB -0.271 30.052 30.300 0.038 0.000 0.863 381 R HN 0.569 nan 8.270 nan 0.000 0.444 382 E N -0.432 119.737 120.200 -0.052 0.000 2.046 382 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 382 E C 2.072 178.454 176.600 -0.364 0.000 0.982 382 E CA 1.460 57.810 56.400 -0.083 0.000 0.800 382 E CB -0.004 29.721 29.700 0.042 0.000 0.756 382 E HN 0.427 nan 8.360 nan 0.000 0.449 383 S N 0.778 116.194 115.700 -0.475 0.000 2.356 383 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 383 S C 2.272 176.664 174.600 -0.347 0.000 1.032 383 S CA 1.244 59.076 58.200 -0.613 0.000 1.005 383 S CB -0.735 61.683 63.200 -1.302 0.000 0.867 383 S HN 0.054 nan 8.310 nan 0.000 0.449 384 V N 2.577 122.329 119.914 -0.271 0.000 2.343 384 V HA -0.064 4.056 4.120 -0.000 0.000 0.247 384 V C 2.945 178.967 176.094 -0.121 0.000 1.051 384 V CA 1.840 64.057 62.300 -0.138 0.000 1.036 384 V CB -1.825 29.948 31.823 -0.083 0.000 0.654 384 V HN 0.663 nan 8.190 nan 0.000 0.451 385 G N -0.797 107.904 108.800 -0.165 0.000 2.421 385 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 385 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 385 G C 1.558 176.268 174.900 -0.317 0.000 1.171 385 G CA 0.983 46.007 45.100 -0.127 0.000 0.775 385 G HN 0.475 nan 8.290 nan 0.000 0.543 386 F N 0.684 120.088 119.950 -0.909 0.000 2.091 386 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 386 F C 2.301 177.916 175.800 -0.308 0.000 1.103 386 F CA 1.431 58.964 58.000 -0.778 0.000 1.228 386 F CB -0.226 38.344 39.000 -0.718 0.000 0.984 386 F HN 0.111 nan 8.300 nan 0.000 0.477 387 L N -0.156 121.090 121.223 0.039 0.000 2.093 387 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 387 L C 2.281 179.126 176.870 -0.041 0.000 1.085 387 L CA 1.343 56.208 54.840 0.041 0.000 0.755 387 L CB -0.924 41.176 42.059 0.069 0.000 0.904 387 L HN 0.082 nan 8.230 nan 0.000 0.435 388 V N -1.040 118.844 119.914 -0.049 0.000 2.427 388 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 388 V C 2.430 178.495 176.094 -0.047 0.000 1.051 388 V CA 2.021 64.303 62.300 -0.030 0.000 1.048 388 V CB -0.976 30.841 31.823 -0.010 0.000 0.666 388 V HN 0.485 nan 8.190 nan 0.000 0.456 389 T N 0.417 114.922 114.554 -0.081 0.000 2.684 389 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 389 T C 1.836 176.461 174.700 -0.125 0.000 1.036 389 T CA 1.878 63.926 62.100 -0.088 0.000 1.148 389 T CB -0.290 68.523 68.868 -0.092 0.000 0.863 389 T HN 0.341 nan 8.240 nan 0.000 0.436 390 I N 0.973 121.426 120.570 -0.196 0.000 2.163 390 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 390 I C 2.642 178.728 176.117 -0.052 0.000 1.085 390 I CA 1.468 62.682 61.300 -0.144 0.000 1.347 390 I CB -0.383 37.526 38.000 -0.153 0.000 1.044 390 I HN 0.244 nan 8.210 nan 0.000 0.408 391 K N 1.349 121.726 120.400 -0.040 0.000 2.044 391 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 391 K C 1.923 178.515 176.600 -0.015 0.000 1.049 391 K CA 1.893 58.171 56.287 -0.016 0.000 0.927 391 K CB -0.102 32.393 32.500 -0.009 0.000 0.713 391 K HN 0.338 nan 8.250 nan 0.000 0.443 392 E N 0.678 120.866 120.200 -0.020 0.000 2.023 392 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 392 E C 2.196 178.790 176.600 -0.010 0.000 1.003 392 E CA 1.787 58.178 56.400 -0.014 0.000 0.809 392 E CB -0.232 29.459 29.700 -0.015 0.000 0.755 392 E HN 0.302 nan 8.360 nan 0.000 0.449 393 L N 0.757 121.972 121.223 -0.013 0.000 2.042 393 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 393 L C 2.558 179.442 176.870 0.024 0.000 1.076 393 L CA 0.998 55.839 54.840 0.003 0.000 0.749 393 L CB -0.447 41.607 42.059 -0.008 0.000 0.893 393 L HN 0.181 nan 8.230 nan 0.000 0.432 394 L N -0.598 120.642 121.223 0.028 0.000 2.141 394 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 394 L C 2.171 179.032 176.870 -0.014 0.000 1.094 394 L CA 1.075 55.935 54.840 0.034 0.000 0.763 394 L CB -0.384 41.717 42.059 0.071 0.000 0.908 394 L HN 0.320 nan 8.230 nan 0.000 0.437 395 E N -0.840 119.352 120.200 -0.013 0.000 2.502 395 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 395 E C -0.124 176.464 176.600 -0.021 0.000 1.062 395 E CA 0.159 56.545 56.400 -0.024 0.000 0.867 395 E CB 0.226 29.914 29.700 -0.020 0.000 0.888 395 E HN 0.182 nan 8.360 nan 0.000 0.510 396 D N -0.215 120.178 120.400 -0.012 0.000 2.668 396 D HA 0.068 4.708 4.640 -0.000 0.000 0.247 396 D C -1.995 174.313 176.300 0.014 0.000 1.268 396 D CA -1.877 52.122 54.000 -0.002 0.000 0.842 396 D CB 0.933 41.734 40.800 0.002 0.000 1.399 396 D HN -0.179 nan 8.370 nan 0.000 0.530 397 P HA -0.108 nan 4.420 nan 0.000 0.219 397 P C 0.991 178.336 177.300 0.075 0.000 1.146 397 P CA 0.877 64.023 63.100 0.078 0.000 0.808 397 P CB 0.084 31.826 31.700 0.070 0.000 0.779 398 T N -0.576 114.002 114.554 0.040 0.000 3.320 398 T HA -0.016 4.334 4.350 -0.000 0.000 0.258 398 T C 1.640 176.351 174.700 0.018 0.000 1.176 398 T CA 0.486 62.601 62.100 0.024 0.000 1.037 398 T CB -0.277 68.603 68.868 0.019 0.000 0.958 398 T HN 0.239 nan 8.240 nan 0.000 0.545 399 R N -0.213 120.300 120.500 0.021 0.000 2.383 399 R HA 0.239 4.579 4.340 -0.000 0.000 0.205 399 R C 1.913 178.220 176.300 0.013 0.000 0.875 399 R CA -0.023 56.085 56.100 0.012 0.000 1.039 399 R CB -0.146 30.159 30.300 0.009 0.000 1.267 399 R HN 0.270 nan 8.270 nan 0.000 0.635 400 L N 1.583 122.823 121.223 0.028 0.000 2.093 400 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 400 L C 0.299 177.177 176.870 0.014 0.000 1.085 400 L CA 1.604 56.461 54.840 0.029 0.000 0.755 400 L CB -0.098 42.005 42.059 0.073 0.000 0.904 400 L HN 0.049 nan 8.230 nan 0.000 0.435 401 L N 1.196 122.430 121.223 0.018 0.000 2.302 401 L HA 0.415 4.755 4.340 -0.000 0.000 0.285 401 L C -0.476 176.392 176.870 -0.004 0.000 1.090 401 L CA 0.048 54.886 54.840 -0.003 0.000 0.866 401 L CB 0.292 42.345 42.059 -0.010 0.000 1.244 401 L HN 0.151 nan 8.230 nan 0.000 0.435 402 L N 0.000 121.220 121.223 -0.005 0.000 2.949 402 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 402 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 402 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 402 L HN 0.000 nan 8.230 nan 0.000 0.502